4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde

C16H23N3O5 — CID 108996033

IUPAC4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde
SMILESCOc1cc(NCC(=O)N2CCN(C=O)CC2)cc(OC)c1OC
InChIInChI=1S/C16H23N3O5/c1-22-13-8-12(9-14(23-2)16(13)24-3)17-10-15(21)19-6-4-18(11-20)5-7-19/h8-9,11,17H,4-7,10H2,1-3H3
InChIKeyDIXHPRNSSXDLTL-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.42
Rot. Bonds7

About 4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde

4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde (PubChem CID 108996033) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde
PubChem CID108996033
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde
SMILESCOc1cc(NCC(=O)N2CCN(C=O)CC2)cc(OC)c1OC
InChIInChI=1S/C16H23N3O5/c1-22-13-8-12(9-14(23-2)16(13)24-3)17-10-15(21)19-6-4-18(11-20)5-7-19/h8-9,11,17H,4-7,10H2,1-3H3
InChIKeyDIXHPRNSSXDLTL-UHFFFAOYSA-N
XLogP0.42
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017916
1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone
CID 108993787
4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108995990
4-[2-(4-methylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995952
4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde
CID 108995977
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide
CID 112991875
4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108996019
methyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112991841
2-(4-chloro-3-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 107621589
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde
CID 108996028
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944709
4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995956

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde (CID 108996033) is 4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde is COc1cc(NCC(=O)N2CCN(C=O)CC2)cc(OC)c1OC.
What is the InChIKey of 4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde?
The InChIKey is DIXHPRNSSXDLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-22-13-8-12(9-14(23-2)16(13)24-3)17-10-15(21)19-6-4-18(11-20)5-7-19/h8-9,11,17H,4-7,10H2,1-3H3.
What are the key properties of 4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde?
4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde has a molecular weight of 337.38 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 108996033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).